123628
  -OEChem-10061700043D

 43 43  0     1  0  0  0  0  0999 V2000
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    3.5724    4.3320   -0.4113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.8424   -0.4558 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.3527   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.4428   -1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.2497   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -3.6707    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -2.1403   -0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.3935    1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    2.7410   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    1.4198    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.4662    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -3.0487   -0.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8067   -2.7149   -0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4132   -1.9229   -0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9809   -1.3134    0.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0953   -0.5616   -0.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4505   -0.9117    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    0.8400    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    2.9225   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.2304    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    3.7538    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -3.2670    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -2.7890   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.9257   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.2567    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4969    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -1.5940    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.8864   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -4.0820   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -3.6033    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -2.1353    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.1197    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.9338    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    0.6329    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    1.6169   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.0685   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    2.0709   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    3.5373   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    0.9856    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -0.5594    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    4.6334    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    3.1691    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
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  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
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  7 31  1  0  0  0  0
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  8 32  1  0  0  0  0
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  9 35  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PSVUJBVBCOISSP-SPFKKGSWSA-N/SDF?record_type=3d

> <SMILES>
OC[C@H]1O[C@@H](OP(=O)(NCCCl)NCCCl)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/t6-,7-,8+,9-,10+/m1/s1

> <INCHI_KEY>
PSVUJBVBCOISSP-SPFKKGSWSA-N

> <FORMULA>
C10H21Cl2N2O7P

> <MOLECULAR_WEIGHT>
383.16

> <EXACT_MASS>
382.0463434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.328824603866416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-({bis[(2-chloroethyl)amino]phosphoryl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.429525323999999

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.066698070884925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169884587717458

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9377462242272416

> <JCHEM_POLAR_SURFACE_AREA>
140.51000000000002

> <JCHEM_REFRACTIVITY>
78.34710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-({bis[(2-chloroethyl)amino]phosphoryl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$